5-chloro-2-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 813688
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: n1c(cc(c(c1)Cl)N)C(F)(F)F
• Canonical SMILES: Clc1cnc(cc1N)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-3-2-12-5(1-4(3)11)6(8,9)10/h1-2H,(H2,11,12)
• InChIKey: JWQRIFDUIJXNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)pyridin-4-amine
• Synonyms: 5-chloro-2-(trifluoromethyl)pyridin-4-amine

Database IDs

• CAS Number: 1060810-26-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7896295
• LogD (pH = 7.4): 1.7943306
• Log P: 1.7943909
• Molar Refractivity: 39.008 cm^3
• Polarizability: 13.924112 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%